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Abstract Hybrid materials taking advantage of the different physical properties of materials are highly attractive for numerous applications in today's science and technology. Here, it is demonstrated that epitaxial bi‐domain III–V/Si are hybrid structures, composed of bulk photo‐active semiconductors with 2D topological semi‐metallic vertical inclusions, endowed with ambipolar properties. By combining structural, transport, and photoelectrochemical characterizations with first‐principle calculations, it is shown that the bi‐domain III–V/Si materials are able within the same layer to absorb light efficiently, separate laterally the photo‐generated carriers, transfer them to semimetal singularities, and ease extraction of both electrons and holes vertically, leading to efficient carrier collection. Besides, the original topological properties of the 2D semi‐metallic inclusions are also discussed. This comb‐like heterostructure not only merges the superior optical properties of semiconductors with good transport properties of metallic materials, but also combines the high efficiency and tunability afforded by III–V inorganic bulk materials with the flexible management of nano‐scale charge carriers usually offered by blends of organic materials. Physical properties of these novel hybrid heterostructures can be of great interest for energy harvesting, photonic, electronic or computing devices.

Silicon-based heterojunction (SHJ) solar cells demonstrate high efficiencies over their homojunction counterparts, revealing the potential of such technologies. We present here the first steps towards the development of molybdenum disulfide (MoS2)/c-silicon heterojunction solar cells, consisting of a preliminary study of the MoS2 material and numerical device simulations of MoS2/Si heterojunction solar cells, using SILVACO ATLAS. Through the optical and structural characterization of MoS2/SiO2/Si samples, we found a significant sensitivity of the MoS2 to ambient oxidation. Optical ellipsometry showed a bandgap of 1.87 eV for a 7 monolayer thick MoS2 sample, suitable for the targeted application. Finally, we briefly introduce a device simulation and show that the MoS2/Si heterojunction could lead to a gain in quantum efficiency, especially in the region with short wavelengths, compared with a standard a-Si/c-Si solar cell.

Fermi level pinning at metal/semiconductor interfaces forbids a total control over the Schottky barrier height. 2D materials may be an interesting route to circumvent this problem. As they weakly interact with their substrate through Van der Waals forces, deposition of 2D materials avoids the formation of the large density of state at the semiconductor interface often responsible for Fermi level pinning. Here, we demonstrate the possibility to alleviate Fermi-level pinning and reduce the Schottky barrier height by the association of surface passivation of germanium with the deposition of 2D graphene.

Silicon-based heterojunction (SHJ) solar cells demonstrate high efficiencies over their homojunction counterparts, revealing the potential of such technologies. We present here the first steps towards the development of molybdenum disulfide (MoS2)/c-silicon heterojunction solar cells, consisting of a preliminary study of the MoS2 material and numerical device simulations of MoS2/Si heterojunction solar cells, using SILVACO ATLAS. Through the optical and structural characterization of MoS2/SiO2/Si samples, we found a significant sensitivity of the MoS2 to ambient oxidation. Optical ellipsometry showed a bandgap of 1.87 eV for a 7 monolayer thick MoS2 sample, suitable for the targeted application. Finally, we briefly introduce a device simulation and show that the MoS2/Si heterojunction could lead to a gain in quantum efficiency, especially in the region with short wavelengths, compared with a standard a-Si/c-Si solar cell. [ABSTRACT FROM AUTHOR]

A number of renormalization schemes for improving the convergence of multiple scattering series expansions are investigated. Numerical tests on a small Cu(111) cluster demonstrate their effectiveness, for example increasing the rate of convergence by up to a factor 2 or by transforming a divergent series into a convergent one. These techniques can greatly facilitate multiple scattering calculations, especially for spectroscopies such as photoelectron diffraction, Auger electron diffraction, low energy electron diffraction etc., where an electron propagates with a kinetic energy of hundreds of eV in a cluster of hundreds of atoms. [ABSTRACT FROM AUTHOR]

Hybrid materials taking advantage of the different physical properties of materials are highly attractive for numerous applications in today's science and technology. Here, it is demonstrated that epitaxial bi‐domain III–V/Si are hybrid structures, composed of bulk photo‐active semiconductors with 2D topological semi‐metallic vertical inclusions, endowed with ambipolar properties. By combining structural, transport, and photoelectrochemical characterizations with first‐principle calculations, it is shown that the bi‐domain III–V/Si materials are able within the same layer to absorb light efficiently, separate laterally the photo‐generated carriers, transfer them to semimetal singularities, and ease extraction of both electrons and holes vertically, leading to efficient carrier collection. Besides, the original topological properties of the 2D semi‐metallic inclusions are also discussed. This comb‐like heterostructure not only merges the superior optical properties of semiconductors with good transport properties of metallic materials, but also combines the high efficiency and tunability afforded by III–V inorganic bulk materials with the flexible management of nano‐scale charge carriers usually offered by blends of organic materials. Physical properties of these novel hybrid heterostructures can be of great interest for energy harvesting, photonic, electronic or computing devices. [ABSTRACT FROM AUTHOR]

Fermi level pinning at metal/semiconductor interfaces forbids a total control over the Schottky barrier height. 2D materials may be an interesting route to circumvent this problem. As they weakly interact with their substrate through Van der Waals forces, deposition of 2D materials avoids the formation of the large density of state at the semiconductor interface often responsible for Fermi level pinning. Here, we demonstrate the possibility to alleviate Fermi-level pinning and reduce the Schottky barrier height by the association of surface passivation of germanium with the deposition of 2D graphene. [ABSTRACT FROM AUTHOR]